REMARK Name = BDB046801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.090 0.891 0.969 0.00 0.00 +0.092 A ATOM 2 C LIG 1 -0.808 0.292 0.850 0.00 0.00 +0.153 A ATOM 3 C LIG 1 -0.602 -1.050 1.196 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -1.706 -1.761 1.615 0.00 0.00 +0.073 A ATOM 5 N LIG 1 -1.822 -3.100 2.010 0.00 0.00 -0.295 N ATOM 6 C LIG 1 -3.165 -3.366 2.356 0.00 0.00 +0.330 A ATOM 7 N LIG 1 -3.864 -2.154 2.166 0.00 0.00 -0.295 N ATOM 8 C LIG 1 -5.265 -1.952 2.397 0.00 0.00 +0.154 C ATOM 9 O LIG 1 -3.628 -4.428 2.741 0.00 0.00 -0.246 OA ATOM 10 C LIG 1 -0.747 -4.048 2.049 0.00 0.00 +0.154 C ATOM 11 C LIG 1 -2.971 -1.175 1.712 0.00 0.00 +0.072 A ATOM 12 C LIG 1 -3.192 0.149 1.398 0.00 0.00 +0.056 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -2.268 2.261 0.577 0.00 0.00 -0.211 N ATOM 14 H LIG 1 -1.401 2.799 0.635 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 -2.898 2.503 -0.985 0.00 0.00 +0.091 S ATOM 16 O LIG 1 -2.448 1.440 -1.862 0.00 0.00 -0.148 OA ATOM 17 O LIG 1 -2.672 3.895 -1.317 0.00 0.00 -0.148 OA BRANCH 15 21 ATOM 18 C LIG 1 -7.919 2.053 -2.393 0.00 0.00 +0.150 C ATOM 19 N LIG 1 -6.712 2.170 -1.615 0.00 0.00 -0.338 N ATOM 20 C LIG 1 -5.438 2.243 -2.098 0.00 0.00 +0.136 A ATOM 21 C LIG 1 -4.637 2.352 -0.976 0.00 0.00 +0.214 A ATOM 22 N LIG 1 -5.414 2.342 0.174 0.00 0.00 -0.216 NA ATOM 23 C LIG 1 -6.653 2.235 -0.252 0.00 0.00 +0.201 A ENDBRANCH 15 21 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 2 24 ATOM 24 O LIG 1 0.231 1.119 0.459 0.00 0.00 -0.454 OA BRANCH 24 25 ATOM 25 C LIG 1 1.168 0.590 -0.397 0.00 0.00 +0.132 A ATOM 26 C LIG 1 2.508 0.682 -0.022 0.00 0.00 +0.092 A ATOM 27 C LIG 1 3.511 0.192 -0.862 0.00 0.00 +0.124 A ATOM 28 C LIG 1 3.160 -0.377 -2.087 0.00 0.00 +0.046 A ATOM 29 C LIG 1 1.817 -0.448 -2.472 0.00 0.00 +0.007 A ATOM 30 C LIG 1 0.819 0.042 -1.631 0.00 0.00 +0.046 A BRANCH 27 31 ATOM 31 O LIG 1 4.780 0.328 -0.370 0.00 0.00 -0.487 OA BRANCH 31 32 ATOM 32 C LIG 1 5.852 -0.111 -1.202 0.00 0.00 +0.264 C BRANCH 32 33 ATOM 33 C LIG 1 7.156 0.110 -0.472 0.00 0.00 -0.010 A ATOM 34 C LIG 1 8.160 0.917 -1.024 0.00 0.00 +0.007 A ATOM 35 C LIG 1 9.369 1.102 -0.350 0.00 0.00 +0.000 A ATOM 36 C LIG 1 9.587 0.482 0.878 0.00 0.00 +0.000 A ATOM 37 C LIG 1 8.597 -0.324 1.437 0.00 0.00 +0.000 A ATOM 38 C LIG 1 7.388 -0.510 0.765 0.00 0.00 +0.007 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 2 24 TORSDOF 8